5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(thiophen-3-yl)-1H-pyrazole

• ChemBase编号: 648501
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)c2cscc2)C1)C1CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H19N5OS/c24-18(16-8-15(20-21-16)12-5-7-25-10-12)23-6-4-14-13(9-23)17(22-19-14)11-2-1-3-11/h5,7-8,10-11H,1-4,6,9H2,(H,19,22)(H,20,21)
• InChIKey: LOWIXCAPRKCNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(thiophen-3-yl)-1H-pyrazole
• IUPAC传统名: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-(thiophen-3-yl)-2H-pyrazole
• 别名: 3-cyclobutyl-5-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.236113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4239993
• LogD (pH = 7.4): 2.4183824
• Log P: 2.4245214
• 摩尔折射率: 98.5539 cm^3
• 极化性: 37.341167 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.5
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3